2-amino-N-[1-[3-[(2,2-diphenylacetyl)amino]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid

C34H39F3N4O6 — CID 21222112

IUPAC2-amino-N-[1-[3-[(2,2-diphenylacetyl)amino]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC(NC(=O)C(c2ccccc2)c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H38N4O4.C2HF3O2/c1-32(2,33)31(39)35-27(22-40-21-23-12-6-3-7-13-23)30(38)36-19-18-26(20-36)34-29(37)28(24-14-8-4-9-15-24)25-16-10-5-11-17-25;3-2(4,5)1(6)7/h3-17,26-28H,18-22,33H2,1-2H3,(H,34,37)(H,35,39);(H,6,7)
InChIKeyNGBMIPBTZQVHBZ-UHFFFAOYSA-N
MW656.70 g/mol
LogP3.61
Rot. Bonds11

About 2-amino-N-[1-[3-[(2,2-diphenylacetyl)amino]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid

2-amino-N-[1-[3-[(2,2-diphenylacetyl)amino]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 21222112) has the molecular formula C34H39F3N4O6 and a molecular weight of 656.70 g/mol. Its IUPAC name is 2-amino-N-[1-[3-[(2,2-diphenylacetyl)amino]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-N-[1-[3-[(2,2-diphenylacetyl)amino]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID21222112
Molecular FormulaC34H39F3N4O6
Molecular Weight656.70 g/mol
Exact Mass656.28
IUPAC Name2-amino-N-[1-[3-[(2,2-diphenylacetyl)amino]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC(NC(=O)C(c2ccccc2)c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H38N4O4.C2HF3O2/c1-32(2,33)31(39)35-27(22-40-21-23-12-6-3-7-13-23)30(38)36-19-18-26(20-36)34-29(37)28(24-14-8-4-9-15-24)25-16-10-5-11-17-25;3-2(4,5)1(6)7/h3-17,26-28H,18-22,33H2,1-2H3,(H,34,37)(H,35,39);(H,6,7)
InChIKeyNGBMIPBTZQVHBZ-UHFFFAOYSA-N
XLogP3.61
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.70
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[3-(N-(2,2,2-trifluoroacetyl)anilino)pyrrolidin-1-yl]propan-2-yl]propanamide
CID 87951351
N-[(2R)-1-[(3aS)-3a-benzyl-2-methyl-3-oxo-4,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
CID 59904427
2-amino-N-[1-(2-benzyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 22557107
N-[(2R)-1-(3a-benzyl-3-oxo-4,6,7,7a-tetrahydro-1H-furo[3,4-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
CID 12972851
N-[(2R)-1-[(3aS)-3a-benzyl-3-oxo-4,6,7,7a-tetrahydro-1H-furo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
CID 59904429
2-amino-2-methyl-N-[1-oxo-1-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-phenylmethoxypropan-2-yl]propanamide;hydrochloride
CID 19030521
N-[(2R)-1-[(3aS)-1,3-dioxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
CID 147772911
2-amino-2-methyl-N-[1-oxo-1-[(4S,5R)-1-oxo-4-phenyl-2-(2,2,2-trifluoroethyl)-2,9-diazaspiro[4.5]decan-9-yl]-3-phenylmethoxypropan-2-yl]propanamide
CID 71060571
2-amino-2-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;hydrochloride
CID 22867367
N-[(2R)-1-[(8aS)-8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
CID 20640217
2-amino-N-[(2R)-1-[[1-[2-(4-hydroxypiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 59976157
tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 18396335

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[3-[(2,2-diphenylacetyl)amino]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-N-[1-[3-[(2,2-diphenylacetyl)amino]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid (CID 21222112) is 2-amino-N-[1-[3-[(2,2-diphenylacetyl)amino]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-N-[1-[3-[(2,2-diphenylacetyl)amino]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-N-[1-[3-[(2,2-diphenylacetyl)amino]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid is CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC(NC(=O)C(c2ccccc2)c2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-N-[1-[3-[(2,2-diphenylacetyl)amino]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is NGBMIPBTZQVHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4.C2HF3O2/c1-32(2,33)31(39)35-27(22-40-21-23-12-6-3-7-13-23)30(38)36-19-18-26(20-36)34-29(37)28(24-14-8-4-9-15-24)25-16-10-5-11-17-25;3-2(4,5)1(6)7/h3-17,26-28H,18-22,33H2,1-2H3,(H,34,37)(H,35,39);(H,6,7).
What are the key properties of 2-amino-N-[1-[3-[(2,2-diphenylacetyl)amino]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?
2-amino-N-[1-[3-[(2,2-diphenylacetyl)amino]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 656.70 g/mol, XLogP of 3.61, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[3-[(2,2-diphenylacetyl)amino]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21222112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).